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| IUPAC name : | (4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene |
| InChI : | InChI=1/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+/t13-,15-/m1/s1 |
| InChIKey : | RKQDKXOBRXTSFS-OMAPIACZBY |
| SMILES : | C/C/1=C\CCC2([C@H](O2)CC(\C=C\C1)(C)C)C |
| cas number : | 19888-33-6 |
| molar refractivity : | 68.22 ± 0.3 cm3 |
| parachor : | 554.1 ± 6.0 cm3 |
| index of refraction : | 1.474 ± 0.02 |
| surface tension : | 27.1 ± 3.0 dyne/cm |
| density : | 0.907 ± 0.06 g/cm3 |
| polarizability : | 27.04 ± 0.5 10-24cm3 |
| XlogP : | 4.50 |
| molecular weight : | 220.3504600 |
| formula : | C15 H24 O |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
organoleptics :
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| odor strength : | medium |
odor description :
at 100.00 %. | herbal |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 90.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| boiling point : | 282.00 to 283.00 °C. @ 760.00 mm Hg
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| flash point : | 251.00 °F. TCC ( 121.67 °C. )
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| logP (o/w) : | 4.85 |
safety :
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| Oral Toxicity(LD50) : | | |
Not determined
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| Dermal Toxicity(LD50) : | | |
Not determined
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| Inhalation Toxicity(LC50) : | | |
Not determined
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safety in use :
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| recommendation for humulene oxide I usage levels up to : | | | 2.0000 % in the fragrance concentrate.
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safety references :
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| EPI System : | view |
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| | | |
| | (4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
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| chemidplus : | 19888-33-6 |
| EPA Substance Registry Services : | 19888-33-6 |
references :
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| | (4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
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| NIST Chemistry WebBook : | 19888336 |
| pubchem : | 39292208 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |
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synonyms :
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| 2,3- | epoxy-6,9-humuladiene | | | humulene epoxide | | | humulene epoxide I | | | humulene oxide | | (1R,4E,7E,11R)-1,5,9,9- | tetramethyl-12-oxabicyclo(9.1.0)dodeca-4,7-diene | | (4E,7E,11R)-1,5,9,9- | tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene |
soluble in :
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| | alcohol |
insoluble in :
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| | water |
natural occurrence in :
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| data page | angelica root oil @ 0.39% |
| data page | boronia absolute @ 0.03% |
| data page | cassinia laevis flower oil australia @ 0.70% |
| data page | cassinia laevis leaf oil australia @ 1.30% |
| data page | cassis bud oil @ 0.00-0.52% |
| data page | gingergrass oil @ 0.04% |
| hop |
| data page | laurel leaf oil turkey @ 0.10% |
| data page | laurel leaf oil turkey @ 4.00% |
| data page | mastic fruit oil @ 0.41% |
| data page | mastic leaf oil @ trace% |
| data page | oregano oil mexico @ 0.12% |
| data page | orthodon dianthera maxim. oil vietnam @ 1.40% |
| data page | phoebe oil brazil @ 1.08% |
| data page | plectranthus glandulosus hook f. leaf oil cameroon @ 0.10% |
| data page | sage oil albania @ 0.70% |
| data page | sage oil cuba @ 2.21% |
| data page | sage oil england @ 0.40% |
| data page | sage oil reunion @ 0.30% |
| data page | stachys recta l. oil serbia @ 3.80% |
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